>compound 3-Indolylacetonitrile_3-Indolylacetonitrile
#instrument UPLC Q-Tof Premier, Waters
>formula C10H8N2
#smiles N#CCc(c1)c(c2)c(ccc2)n1
#RECORD LC-ESI-QTOF_train_data/PR100050.txt;LC-ESI-QTOF_train_data/PR100049.txt
>charge 1
>ionization [M]+
>parentmass 156.06874

>collision 30
74.9399 3.995
77.039 2.908
78.0451 2.361
89.041 7.39
90.0473 15.47
102.0443 2.074
103.0527 2.604
117.0592 22.11
128.048 2.049
129.0557 3.643
130.0682 5.404
155.0666 2.911
156.0687 4.977

>collision 5-60
74.9419 19.62
90.0486 6.859
99.5129 6.521
115.9686 35.39
117.0606 57.43
130.0683 86.9
131.0708 5.84
155.0655 9.939
156.0687 38.67
157.078 22.27

